Information card for entry 4032885

Structure parameters

• Formula: C24 H19 N
• Calculated formula: C24 H19 N
• SMILES: n1c(c2ccc(C)cc2)cc(cc1c1ccccc1)c1ccccc1
• Title of publication: An Aminocatalyzed Michael Addition/Iron-Mediated Decarboxylative Cyclization Sequence for the Preparation of 2,3,4,6-Tetrasubstituted Pyridines: Scope and Mechanistic Insights.
• Authors of publication: Stivanin, Mateus L.; Duarte, Marcelo; Sartori, Camila; Capreti, Naylil M. R.; Angolini, Celio F. F.; Jurberg, Igor D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10319 - 10330
• a: 21.2312 ± 0.0006 Å
• b: 7.2323 ± 0.0002 Å
• c: 22.3298 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3428.75 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No